Atomistic mechanism of NaCl nucleation from an aqueous solution.

Abstract

Despite great technological relevance, the initial steps of nucleation and crystal growth from solution are still poorly understood. While experimentally difficult to access, simulations in principle may provide insight at the atomic level. However, in most cases the computational demand dramatically exceeds the scope of current hardware. Since crystallization usually occurs on time scales much larger than the few ns of a molecular dynamics simulation, special techniques for the study of rare events are of particular interest. In the present work the nucleation of sodium chloride aggregates from aqueous solution is investigated from path sampling molecular dynamics simulation. The introduced simulation schemes appear to be widely applicable.